3-chloro-N-cyclopentyl-4-{[1-(3,5-dimethylfuran-2-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 850391
• 分子式: C24H29ClN2O4
• 平均质量: 444.95106
• 单一同位素质量: 444.1815851
• SMILES: c1(C(=O)N2CCC(Oc3c(cc(C(=O)NC4CCCC4)cc3)Cl)CC2)c(cc(o1)C)C
• Canonical SMILES: Cc1oc(c(c1)C)C(=O)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C24H29ClN2O4/c1-15-13-16(2)30-22(15)24(29)27-11-9-19(10-12-27)31-21-8-7-17(14-20(21)25)23(28)26-18-5-3-4-6-18/h7-8,13-14,18-19H,3-6,9-12H2,1-2H3,(H,26,28)
• InChIKey: AVJIIUXLYSSMLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-{[1-(3,5-dimethylfuran-2-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-{[1-(3,5-dimethylfuran-2-carbonyl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-cyclopentyl-4-{[1-(3,5-dimethyl-2-furoyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.789038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7297413
• LogD (pH = 7.4): 3.7297418
• Log P: 3.7297418
• 摩尔折射率: 120.6889 cm^3
• 极化性: 45.559673 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.81
• LOG S: -7.63
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5